1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea

C27H18F7N5O2 — CID 118480831

About 1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea

1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea (PubChem CID 118480831) has the molecular formula C27H18F7N5O2 and a molecular weight of 577.46 g/mol. Its IUPAC name is 1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
• PubChem CID: 118480831
• Molecular Formula: C27H18F7N5O2
• Molecular Weight: 577.46 g/mol
• Exact Mass: 577.13
• IUPAC Name: 1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
• SMILES: Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(C(F)(F)F)cccc4C(F)(F)F)cc3F)c3c2C(=O)NC3)[nH]1
• InChI: InChI=1S/C27H18F7N5O2/c1-12-10-35-23(37-12)16-8-7-14(17-11-36-24(40)21(16)17)15-6-5-13(9-20(15)28)38-25(41)39-22-18(26(29,30)31)3-2-4-19(22)27(32,33)34/h2-10H,11H2,1H3,(H,35,37)(H,36,40)(H2,38,39,41)
• InChIKey: RVOYILWTTAQZDF-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?

The IUPAC name of 1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea (CID 118480831) is 1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea.

What is the SMILES notation for 1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?

The canonical SMILES for 1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea is Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(C(F)(F)F)cccc4C(F)(F)F)cc3F)c3c2C(=O)NC3)[nH]1.

What is the InChIKey of 1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?

The InChIKey is RVOYILWTTAQZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F7N5O2/c1-12-10-35-23(37-12)16-8-7-14(17-11-36-24(40)21(16)17)15-6-5-13(9-20(15)28)38-25(41)39-22-18(26(29,30)31)3-2-4-19(22)27(32,33)34/h2-10H,11H2,1H3,(H,35,37)(H,36,40)(H2,38,39,41).

What are the key properties of 1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?

1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea has a molecular weight of 577.46 g/mol, XLogP of 7.12, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea is sourced from PubChem (CID 118480831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).